chempirical

Temocillin

C16H18N2O7S2CAS 66148-78-5414.45 g/mol

Open in Covalent MOL file
OHNOOHOSONOOHS
AmideCarboxylic acidEtherLactamSulfide

Properties

Molecular formula
C16H18N2O7S2
Molar mass
414.45 g/mol
Exact mass
414.0555 Da
logP
1.36Crippen estimate
Polar surface area
136.7 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6
Stereocentres
S, S, Rin SMILES atom order

Identifiers

CAS number
66148-78-5
SMILES
CO[C@@]1(N=C(O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIKey
BVCKFLJARNKCSS-DWPRYXJFSA-N
InChI
InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[2-carboxy-2-(3-thienyl)acetyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-, (2S,5R,6S)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxy-3-thienylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6α)]-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxy-3-thienylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-, (2S,5R,6S)-
  • (2S,5R,6S)-6-[[2-Carboxy-2-(3-thienyl)acetyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • AB 17421
  • Negaban

Work with Temocillin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ticarcillin34787-01-459 % similar Ticarcillin monosodium74682-62-545 % similar Carbenicillin4697-36-345 % similar 3-Thiophenemalonic acid21080-92-241 % similar Ampicillin69-53-438 % similar Amoxicillin26787-78-038 % similar (2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide188112-75-637 % similar Ampicillin trihydrate7177-48-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook